HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P212121 (19) | 9.706 | 11.543 | 29.504 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 9.827 | 11.479 | 29.693 | 90.00 | 90.00 | 90.00 | -2126.679 eV | 0.41% | Download CIF |
| MACE-OFF | P212121 (19) | 9.455 | 11.393 | 29.096 | 90.00 | 90.00 | 90.00 | -257322.667 kJ/mol | 0.88% | Download CIF |
| UMA Best | P212121 (19) | 9.718 | 11.557 | 29.535 | 90.00 | 90.00 | 90.00 | -2112.037 eV | 0.06% | Download CIF |
| GAFF+MACE | P212121 (19) | 10.407 | 11.346 | 27.593 | 90.00 | 90.00 | 90.00 | -2126.518 eV | 2.57% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 9.493 | 11.480 | 28.293 | 90.00 | 90.00 | 90.00 | -257322.467 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P212121 (19) | 9.723 | 11.781 | 29.093 | 90.00 | 90.00 | 90.00 | -2111.667 eV | 0.60% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.